Comparative analysis of ethanol dynamics in aqueous and non-aqueous solutions

Jukić, Ivo; Požar, Martina; Lovrinčević, Bernarda

doi:10.1039/d0cp03160g

Cited by 12 publications

(7 citation statements)

References 114 publications

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“…The lifetimes of these two species versus solvent component were plotted in Figure 3 d–f and showed the three-range distribution. It is not difficult to understand that the low molar fraction of n -hexane prefers to avoid the interaction with hydroxyl heads of ethanol and tend to have hydrophobic interactions with the ethanol alkyl tails 31 ( Figure 3 d), whereas the low molar fraction of ethanol is prone to spontaneously interact with itself through hydrogen-bond interactions, exposing the alkyl tails to the outside to form a hydrophobic interaction with n -hexane ( Figure 3 f). Similarly, the system of a carbon tetrachloride-ethanol solution disfavored the high-polarity of IM s and contributed to a left equilibrium ( Figures S23–S28 ).…”

Section: Resultsmentioning

confidence: 99%

“…The ethanol molecules have a stronger interaction with the single-molecule indicator than tetrahydrofuran and lead to larger peak groups. However, they also have a stronger interaction with water and are trapped in the hydrogen-bond network, thus causing a relatively slow diffusion and a longer interval among peak groups of r-SMES, which agrees with previous works. , Based on single-molecule solvation by different solvents, the r-SMES shed light on not only the heterogeneity of the solution but also the internal interactions in the solution. Note that there are some other factors that affect the significance of the current model switching and the r-SMES, such as the short time scale of the transition-state solvation, which cannot achieved by our sampling rate.…”

Section: Resultsmentioning

confidence: 99%

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Accurate Single-Molecule Indicator of Solvent Effects

Guo

Yang

Jia

et al. 2021

JACS Au

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The study of the microscopic structure of solvents is of significant importance for deciphering the essential solvation in chemical reactions and biological processes. Yet conventional technologies, such as neutron diffraction, have an inherent averaging effect as they analyze a group of molecules. In this study, we report a method to analyze the microstructure and interaction in solvents from a single-molecule perspective. A single-molecule electrical nanocircuit is used to directly analyze the dynamic microscopic structure of solvents. Through a single-molecule model reaction, the heterogeneity or homogeneity of solvents is precisely detected at the molecular level. Both the thermodynamics and the kinetics of the model reaction demonstrate the microscopic heterogeneity of alcohol–water and alcohol– n -hexane solutions and the microscopic homogeneity of alcohol–carbon tetrachloride solutions. In addition, a real-time event spectroscopy has been developed to study the dynamic characteristics of the segregated phase and the internal intermolecular interaction in microheterogeneous solvents. The development of such a unique high-resolution indicator with single-molecule and single-event accuracy provides infinite opportunities to decipher solvent effects in-depth and optimizes chemical reactions and biological processes in solution.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Accurate Single-Molecule Indicator of Solvent Effects

Guo

Yang

Jia

et al. 2021

JACS Au

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“…We turned to hydrogen bond (HB) analysis to quantify the observations from the video. The HB analysis used in this paper is a staple in the research of liquids and liquid mixtures and workers in the field have used this methodology for quantifying the hydrogen bonding process in water, − alcohols, and related mixtures. − This same analysis is relevant for studying the interaction of proteins with water, for example, in protein hydration. , In this work, we primarily focus on the interaction between metformin and the protein via Hbonding.…”

Section: Results and Discussionmentioning

confidence: 99%

Why Should Metformin Not Be Given in Advanced Kidney Disease? Potential Leads from Computer Simulations

Maleš

Požar

2021

ACS Omega

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Metformin is considered as the go-to drug in the treatment of diabetes. However, it is either prescribed in lower doses or not prescribed at all to patients with kidney problems. To find a potential explanation for this practice, we employed atomistic-level computer simulations to simulate the transport of metformin through multidrug and toxin extrusion 1 (MATE1), a protein known to play a key role in the expulsion of metformin into urine. Herein, we examine the hydrogen bonding between MATE1 and one or more metformin molecules. The simulation results indicate that metformin continuously forms and breaks off hydrogen bonds with MATE1 residues. However, the mean hydrogen bond lifetimes increase for an order of magnitude when three metformin molecules are inserted instead of one. This new insight into the metformin transport process may provide the molecular foundation behind the clinical practice of not prescribing metformin to kidney disease patients.

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“…For investigating the origin of anomaly properties of aqueous EtOH solutions, it is necessary to observe the intermolecular interactions between EtOH and H 2 O in a molecular scale. Local structures of EtOH and H 2 O in aqueous EtOH solutions have been studied by molecular dynamics (MD) simulations. − Molecular interactions in aqueous EtOH solutions have also been investigated experimentally by using Raman spectroscopy, − mass spectroscopy, − nuclear magnetic resonance, − dielectric relaxation measurements, − infrared spectroscopy, , and near-infrared spectroscopy . Two concentration regions separated by the boundary of x = 0.2 are found in aqueous EtOH solutions (EtOH) x (H 2 O) 1– x from Raman spectroscopy, mass spectroscopy, and dielectric relaxation measurements. , Four concentration regions separated by the boundaries of x = 0.8, 0.2, and 0.08 are found from nuclear magnetic resonance measurements .…”

Section: Introductionmentioning

confidence: 99%

Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy

et al. 2022

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Hydrophobic cluster structures in aqueous ethanol solutions at different concentrations have been investigated by soft X-ray absorption spectroscopy (XAS). In the O K-edge XAS, we have found that hydrogen bond structures among water molecules are enhanced in the middle-concentration region by the hydrophobic interaction of the ethyl groups in ethanol. In the C K-edge XAS, the lower energy features arise from a transition from the terminal methyl C 1s electron to an unoccupied orbital of 3s Rydberg character, which is sensitive to the nearest-neighbor intermolecular interactions. From the comparison of C K-edge XAS with the inner-shell calculations, we have found that ethanol clusters are easily formed in the middle-concentration region due to the hydrophobic interaction of the ethyl group in ethanol, resulting in the enhancement of the hydrogen bond structures among water molecules. This behavior is different from aqueous methanol solutions, where the methanol–water mixed clusters are more predominant in the middle-concentration region due to the relatively weak hydrophobic interactions of the methyl group in methanol.

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Comparative analysis of ethanol dynamics in aqueous and non-aqueous solutions

Abstract: In this study we compare the results for vibrational, reorientational and hydrogen bond dynamics of ethanol in water and hexane across the whole concentration range. Water and hexane are both...

Cited by 12 publications

References 114 publications

Accurate Single-Molecule Indicator of Solvent Effects

Accurate Single-Molecule Indicator of Solvent Effects

Why Should Metformin Not Be Given in Advanced Kidney Disease? Potential Leads from Computer Simulations

Hydrophobic Cluster Formation in Aqueous Ethanol Solutions Probed by Soft X-ray Absorption Spectroscopy

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